methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate

C19H22O3 — CID 138740201

IUPACmethyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OC)c1ccc(OC/C=C/C=C/C)cc1
InChIInChI=1S/C19H22O3/c1-4-6-7-8-14-22-18-12-10-16(11-13-18)17(9-5-2)15-19(20)21-3/h4,6-8,10-13,17H,14-15H2,1-3H3/b6-4+,8-7+/t17-/m0/s1
InChIKeyIBYKIUZAKUCGSI-LHLBAEJSSA-N
MW298.38 g/mol
LogP3.87
Rot. Bonds7

About methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate

methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate (PubChem CID 138740201) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
PubChem CID138740201
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namemethyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OC)c1ccc(OC/C=C/C=C/C)cc1
InChIInChI=1S/C19H22O3/c1-4-6-7-8-14-22-18-12-10-16(11-13-18)17(9-5-2)15-19(20)21-3/h4,6-8,10-13,17H,14-15H2,1-3H3/b6-4+,8-7+/t17-/m0/s1
InChIKeyIBYKIUZAKUCGSI-LHLBAEJSSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate
CID 167220602
methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
CID 138740484
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
methyl 3-(4-hydroxyphenyl)hex-4-ynoate;prop-1-ene
CID 143426969
3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid
CID 139304836
methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 58031855
methyl 3-[2-fluoro-4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740179
methyl 3-(4-hydroxy-3-nitrophenyl)hex-4-ynoate
CID 68675542
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate?
The IUPAC name of methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate (CID 138740201) is methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate?
The canonical SMILES for methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OC)c1ccc(OC/C=C/C=C/C)cc1.
What is the InChIKey of methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate?
The InChIKey is IBYKIUZAKUCGSI-LHLBAEJSSA-N. The full InChI is InChI=1S/C19H22O3/c1-4-6-7-8-14-22-18-12-10-16(11-13-18)17(9-5-2)15-19(20)21-3/h4,6-8,10-13,17H,14-15H2,1-3H3/b6-4+,8-7+/t17-/m0/s1.
What are the key properties of methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate?
methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate has a molecular weight of 298.38 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 138740201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).